BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	82.4 % (837 of 1016)	91.1 % (469 of 515)	68.5 % (281 of 410)	95.6 % (87 of 91)
Backbone	81.5 % (437 of 536)	95.0 % (172 of 181)	67.7 % (182 of 269)	96.5 % (83 of 86)
Sidechain	85.4 % (484 of 567)	88.9 % (297 of 334)	80.3 % (183 of 228)	80.0 % (4 of 5)
Aromatic	40.0 % (28 of 70)	71.4 % (25 of 35)	5.9 % (2 of 34)	100.0 % (1 of 1)
Methyl	98.6 % (136 of 138)	100.0 % (69 of 69)	97.1 % (67 of 69)

1. entity

SEMQHASVIA QFVVEEFLPD VAPADVDVDL DLVDNGVIDA LGLLKVIAWL EDRFGIAADD VELSPEHFRS IRSIDAFVVG ATTPPVEAKL Q

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, pH 7.0, Details 80mM phosphate, 50mM Sodium chloride

#	Name	Isotope labeling	Concentration
1	KstB-PCP(apo)	[U-99% 13C; U-99% 15N]	2 mM
2	phosphate	natural abundance	80 mM
3	Sodium chloride	natural abundance	50 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	water	protons	4.76 ppm	na	direct	1.0

Referencing offset: -0.19 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	water	protons	4.76 ppm	na	direct	1.0

Referencing offset: -0.19 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	water	protons	4.76 ppm	na	direct	1.0

Referencing offset: 0.07 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MY6, Strand ID: A Detail

Release date

2016-01-18

Citation

1H and 15N Assigned Chemical Shifts for KstB-PCP
Zhao, B.
Not known

Related entities 1. KstB-PCP(apo), : 6 entities Detail

Experiments performed 1 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_25447_2my6.nef
Input source #2: Coordindates	2my6.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

-0--------10--------20--------30--------40--------50--------60--------70--------80---------
SEMQHASVIAQFVVEEFLPDVAPADVDVDLDLVDNGVIDALGLLKVIAWLEDRFGIAADDVELSPEHFRSIRSIDAFVVGATTPPVEAKLQ
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SEMQHASVIAQFVVEEFLPDVAPADVDVDLDLVDNGVIDALGLLKVIAWLEDRFGIAADDVELSPEHFRSIRSIDAFVVGATTPPVEAKLQ
--------10--------20--------30--------40--------50--------60--------70--------80--------90-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	91	0	0	100.0

Content subtype: combined_25447_2my6.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	846		97.8 (chain: A, length: 91)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	2067 (1)	noe	96.7 (chain: A, length: 91)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 91, Sequence coverage: 97.8%
- Total number of assignments
  - ¹H chemical shifts: 481
  - ¹³C chemical shifts: 273
  - ¹⁵N chemical shifts: 92
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
43	LYS	HZ1	7.228
43	LYS	HZ2	7.228
43	LYS	HZ3	7.228
60	GLU	CD	36.431
65	HIS	HE2	6.78
67	ARG	NH2	118.258

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	515	475	92.2
¹³C chemical shifts	410	272	66.3
¹⁵N chemical shifts	94	91	96.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	181	176	97.2
¹³C chemical shifts	182	88	48.4
¹⁵N chemical shifts	86	84	97.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	334	299	89.5
¹³C chemical shifts	228	184	80.7
¹⁵N chemical shifts	8	7	87.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	68	97.1
¹³C chemical shifts	70	67	95.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	23	65.7
¹³C chemical shifts	34	0	0.0
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 91, Sequence coverage: 96.7%
- Total number of restraints: 2064
- Weight of restraints: 1.0 (2064)
- Potential type of restraints: square-well-parabolic (2064)
- Range of distance target values: 2.35, 3.9 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords Ppant binnding domain, apo

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BMRB: 25447

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. KstB-PCP(apo), : 6 entities Detail

Experiments performed 1 experiments Detail

Instrument

Sample

NMR combined restraints 3 contents Detail